2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

C13H12BrFN2O2 — CID 136889822

IUPAC2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc(F)ccc2Br)[nH]c(=O)c1CCO
InChIInChI=1S/C13H12BrFN2O2/c1-7-9(4-5-18)13(19)17-12(16-7)10-6-8(15)2-3-11(10)14/h2-3,6,18H,4-5H2,1H3,(H,16,17,19)
InChIKeyXNMIDNLWVDGBRW-UHFFFAOYSA-N
MW327.15 g/mol
LogP2.18
Rot. Bonds3

About 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136889822) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136889822
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc(F)ccc2Br)[nH]c(=O)c1CCO
InChIInChI=1S/C13H12BrFN2O2/c1-7-9(4-5-18)13(19)17-12(16-7)10-6-8(15)2-3-11(10)14/h2-3,6,18H,4-5H2,1H3,(H,16,17,19)
InChIKeyXNMIDNLWVDGBRW-UHFFFAOYSA-N
XLogP2.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (CID 136889822) is 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cc(F)ccc2Br)[nH]c(=O)c1CCO.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XNMIDNLWVDGBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-7-9(4-5-18)13(19)17-12(16-7)10-6-8(15)2-3-11(10)14/h2-3,6,18H,4-5H2,1H3,(H,16,17,19).
What are the key properties of 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 327.15 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136889822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).